6,8-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 248377
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(nc[nH]c1=O)c(cc(c2)OC)OC
• Canonical SMILES: COc1cc(OC)cc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H10N2O3/c1-14-6-3-7-9(8(4-6)15-2)11-5-12-10(7)13/h3-5H,1-2H3,(H,11,12,13)
• InChIKey: XXAVKTAGVCDVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,8-dimethoxy-3H-quinazolin-4-one
• Synonyms: 6,8-dimethoxy-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD18431601
• PubChem SID: 164304287
• PubChem CID: 12881309

CALCULATED PROPERTIES

• Acid pKa: 10.053245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40930435
• LogD (pH = 7.4): 0.40854856
• Log P: 0.40939927
• Molar Refractivity: 55.8258 cm^3
• Polarizability: 20.073612 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: null%